PubChemLite - 9012-72-0 (C18H32O14)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](CO[C@@H]([C@H]3O)CO)O)CO)O)CO)O

InChI

InChI=1S/C18H32O14/c19-2-9-6(22)1-7(23)17(29-9)32-16-13(26)11(4-21)30-18(14(16)27)31-15-8(24)5-28-10(3-20)12(15)25/h6-27H,1-5H2/t6-,7+,8-,9+,10+,11+,12+,13+,14+,15+,16-,17-,18-/m0/s1

InChIKey

SPMCUTIDVYCGCK-IIIGWGBSSA-N

Compound name

(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	473.18648	211.8
[M+Na]+	495.16842	211.0
[M-H]-	471.17192	202.8
[M+NH4]+	490.21302	210.3
[M+K]+	511.14236	211.6
[M+H-H2O]+	455.17646	204.4
[M+HCOO]-	517.17740	212.8
[M+CH3COO]-	531.19305	225.9
[M+Na-2H]-	493.15387	234.2
[M]+	472.17865	207.3
[M]-	472.17975	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.18648

211.8

[M+Na]+

495.16842

211.0

[M-H]-

471.17192

202.8

[M+NH4]+

490.21302

210.3

[M+K]+

511.14236

211.6

[M+H-H2O]+

455.17646

204.4

[M+HCOO]-

517.17740

212.8

[M+CH3COO]-

531.19305

225.9

[M+Na-2H]-

493.15387

234.2

[M]+

472.17865

207.3

[M]-

472.17975

207.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

9012-72-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe